On 4/21/2011 6:54 PM, Jianguo Li wrote:
Dear all,
My molecule contains -CH=CH- fragment and I am trying to create the
topology using Charmm FF. It seems that there is no improper dihedrals
for -CH=CH- fragment in Charmm FF, while other FF (e.g., Amber or
OPLS) has additional improper dihedrals terms for that fragment.
Could anybody confirm this?
That seems to be the case, but you should go and look at the primary
sources (CHARMM parameter files and literature) to see what reasoning
might exist.
Mark
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